N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide

C25H21BrN4O2S — CID 168578353

About N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide

N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide (PubChem CID 168578353) has the molecular formula C25H21BrN4O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
• PubChem CID: 168578353
• Molecular Formula: C25H21BrN4O2S
• Molecular Weight: 521.44 g/mol
• Exact Mass: 520.06
• IUPAC Name: N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cs1)NCc1ccccc1
• InChI: InChI=1S/C25H21BrN4O2S/c26-21-11-12-23(32-16-24(31)27-14-18-7-3-1-4-8-18)20(13-21)15-28-30-25-29-22(17-33-25)19-9-5-2-6-10-19/h1-13,15,17H,14,16H2,(H,27,31)(H,29,30)
• InChIKey: YNPBGPCLSRYSML-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide (CID 168578353) is N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide is O=C(COc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cs1)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide?

The InChIKey is YNPBGPCLSRYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2S/c26-21-11-12-23(32-16-24(31)27-14-18-7-3-1-4-8-18)20(13-21)15-28-30-25-29-22(17-33-25)19-9-5-2-6-10-19/h1-13,15,17H,14,16H2,(H,27,31)(H,29,30).

What are the key properties of N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide?

N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide has a molecular weight of 521.44 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 168578353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).